2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride

C26H23ClF3N3O4 — CID 24991136

IUPAC2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)c(-c2cccc(C3(c4ccc5c(c4)CCO5)N=C(N)N(C)C3=O)c2)c1.Cl
InChIInChI=1S/C26H22F3N3O4.ClH/c1-32-23(33)25(31-24(32)30,18-6-8-21-16(13-18)10-11-35-21)17-5-3-4-15(12-17)20-14-19(34-2)7-9-22(20)36-26(27,28)29;/h3-9,12-14H,10-11H2,1-2H3,(H2,30,31);1H
InChIKeyIRVGUCHCVASEHO-UHFFFAOYSA-N
MW533.93 g/mol
LogP4.65
Rot. Bonds5

About 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride

2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride (PubChem CID 24991136) has the molecular formula C26H23ClF3N3O4 and a molecular weight of 533.93 g/mol. Its IUPAC name is 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride.

Molecular Properties

Compound Name2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride
PubChem CID24991136
Molecular FormulaC26H23ClF3N3O4
Molecular Weight533.93 g/mol
Exact Mass533.13
IUPAC Name2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)c(-c2cccc(C3(c4ccc5c(c4)CCO5)N=C(N)N(C)C3=O)c2)c1.Cl
InChIInChI=1S/C26H22F3N3O4.ClH/c1-32-23(33)25(31-24(32)30,18-6-8-21-16(13-18)10-11-35-21)17-5-3-4-15(12-17)20-14-19(34-2)7-9-22(20)36-26(27,28)29;/h3-9,12-14H,10-11H2,1-2H3,(H2,30,31);1H
InChIKeyIRVGUCHCVASEHO-UHFFFAOYSA-N
XLogP4.65
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.93
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride?
The IUPAC name of 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride (CID 24991136) is 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride.
What is the SMILES notation for 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride?
The canonical SMILES for 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride is COc1ccc(OC(F)(F)F)c(-c2cccc(C3(c4ccc5c(c4)CCO5)N=C(N)N(C)C3=O)c2)c1.Cl.
What is the InChIKey of 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride?
The InChIKey is IRVGUCHCVASEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4.ClH/c1-32-23(33)25(31-24(32)30,18-6-8-21-16(13-18)10-11-35-21)17-5-3-4-15(12-17)20-14-19(34-2)7-9-22(20)36-26(27,28)29;/h3-9,12-14H,10-11H2,1-2H3,(H2,30,31);1H.
What are the key properties of 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride?
2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride has a molecular weight of 533.93 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride is sourced from PubChem (CID 24991136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).